This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C36H44N2


Canonical SMILES:
N#Cc1c(C#N)c(ccc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3
InChIKey:
CFKZSKBEXBRRKD-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2025-03-07This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

mass spectrometry (MS) 
Author: Lukas Langer1

1. IOC, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:
Analysis ID:
Content:   
MS (FAB, 3-NBA), m/z (%): 505 (57) [M+H]+, 504 (90) [M]+, 503 (46), 490 (48) [M-CH3]+, 489 (100), 449 (83), 447 (32) [M-C4H9]+, 441 (50), 393 (65), 391 (35) [M-C4H18+H]+, 337 (29), 139 (26), 138 (36), 137 (49), 136 (68), 107 (28), 105 (28), 91 (47). Spectrum shows impurities with higher masses. HRMS–FAB (m/z): [C36H44N2]+ calcd 504.3499; found 504.3497.
Datasets